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ENAMINE-ZINC03609458

 MMsINC code: MMs01523513
Type: Neutral
Formula: C20H19N3O3
SMILES:   O1c2c(OCC1C(=O)N\N=C\c1c3c([nH]c1)c(ccc3)CC)cccc2
InChI:   InChI=1/C20H19N3O3/c1-2-13-6-5-7-15-14(10-21-19(13)15)11-22-23-20(24)18-12-25-16-8-3-4-9-17(16)26-18/h3-11,18,21H,2,12H2,1H3,(H,23,24)/b22-11+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.77978  SlogP: 3.02037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155295  Sterimol/B1: 2.07937  Sterimol/B2: 4.03882  Sterimol/B3: 4.1562
  Sterimol/B4: 5.42487  Sterimol/L: 20.9299 
 
 Surface and Volume Properties
  Accessible surface: 630.42  Positive charged surface: 381.291  Negative charged surface: 243.169  Volume: 333.875
  Hydrophobic surface: 477.754  Hydrophilic surface: 152.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.